ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate

C14H16N4O3 — CID 79309313

IUPACethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H16N4O3/c1-2-20-14(19)13-15-16-17-18(13)7-5-10-3-4-12-11(9-10)6-8-21-12/h3-4,9H,2,5-8H2,1H3
InChIKeyJCDQBJVYNPWHCW-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.03
Rot. Bonds5

About ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate

ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate (PubChem CID 79309313) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate
PubChem CID79309313
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nameethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H16N4O3/c1-2-20-14(19)13-15-16-17-18(13)7-5-10-3-4-12-11(9-10)6-8-21-12/h3-4,9H,2,5-8H2,1H3
InChIKeyJCDQBJVYNPWHCW-UHFFFAOYSA-N
XLogP1.03
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]triazole-4-carboxamide
CID 146136216
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-propyltriazol-4-amine
CID 79541889
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 86291835
ethyl 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propylamino]acetate
CID 65446307
[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrazol-3-yl]methanamine
CID 65447276
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one
CID 146130232
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-diethyl-4-iodopyrazole
CID 82692224
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate
CID 104772435
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate (CID 79309313) is ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCc1ccc2c(c1)CCO2.
What is the InChIKey of ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate?
The InChIKey is JCDQBJVYNPWHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-20-14(19)13-15-16-17-18(13)7-5-10-3-4-12-11(9-10)6-8-21-12/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate?
ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79309313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).